10 research outputs found
Thermal stability of cubane C8H8
The reasons for the anomalously high thermal stability of cubane C8H8 and the
mechanisms of its decomposition are studied by numerically simulating the
dynamics of this metastable cluster at T = 1050 - 2000 K using a tight-binding
potential. The decomposition activation energy is found from the temperature
dependence of the cubane lifetime obtained from the numerical experiment; this
energy is fairly high, Ea = 1.8 - 2.0 eV. The decomposition products are, as a
rule, either C6H6 and C2H2 molecules or the isomer C8H8 with a lower energy.Comment: 5 figure